5-(2-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 643452
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)Cc1c(C)nc([nH]c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-15-19(21(27)23-16(2)22-15)12-20(26)25-11-7-10-18(14-25)24(3)13-17-8-5-4-6-9-17/h4-6,8-9,18H,7,10-14H2,1-3H3,(H,22,23,27)
• InChIKey: XRJXUMDAUVDCQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-(2-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-oxoethyl)-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-(2-{3-[benzyl(methyl)amino]-1-piperidinyl}-2-oxoethyl)-2,6-dimethyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.343724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9885802
• LogD (pH = 7.4): -0.2998575
• Log P: 0.6988717
• 摩尔折射率: 107.2508 cm^3
• 极化性: 40.92053 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.66
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5